2020-03-15 08:23:01 +01:00
|
|
|
# Restricted or unrestricted KS calculation
|
|
|
|
|
RKS
|
2019-03-17 15:38:39 +01:00
|
|
|
# exchange rung: Hartree = 0, LDA = 1 (S51), GGA = 2(G96,B88), hybrid = 4, Hartree-Fock = 666
|
2020-03-14 23:00:44 +01:00
|
|
|
1 S51
|
2019-03-17 15:38:39 +01:00
|
|
|
# correlation rung: Hartree = 0, LDA = 1 (W38,VWN5,C16,LF19), GGA = 2(LYP), hybrid = 4(B3LYP), Hartree-Fock = 666
|
2020-03-14 23:00:44 +01:00
|
|
|
0 LF19
|
2019-03-17 15:38:39 +01:00
|
|
|
# quadrature grid SG-n
|
2019-07-09 16:17:10 +02:00
|
|
|
1
|
2019-03-17 15:38:39 +01:00
|
|
|
# Number of states in ensemble (nEns)
|
2020-03-14 23:00:44 +01:00
|
|
|
3
|
2019-03-17 15:38:39 +01:00
|
|
|
# Ensemble weights: wEns(1),...,wEns(nEns-1)
|
2020-03-14 23:00:44 +01:00
|
|
|
0.00000 0.50000
|
2019-03-17 15:38:39 +01:00
|
|
|
# eKS: maxSCF thresh DIIS n_diis guess_type ortho_type
|
|
|
|
|
64 0.0000001 T 15 1 1
|
